密度泛函理论中广义本征值问题的矩阵结构开发
Matrix Structure Exploitation in Generalized Eigenproblems Arising in Density Functional Theory
摘要：
在这篇简短的论文中，作者报告了一种新的计算方法的背景下，密度泛函理论（DFT）。它示出了如何有可能加快自洽周期（迭代）表征最知名的DFT实现之一：FLAPW。生成哈密尔顿矩阵和重叠矩阵以及求解相关的广义特征值问题$Ax = λBx$构成了每次迭代中最耗时的两个部分。两个有前途的方向，实施新的方法，最终将提高性能的广义特征值求解器和节省计算时间。
英文摘要：
In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consistent cycle (iteration) characterizing one of the most well-known DFT implementations: FLAPW. Generating the Hamiltonian and overlap matrices and solving the associated generalized eigenproblems $Ax = λBx$ constitute the two most time-consuming fractions of each iteration. Two promising directions, implementing the new methodology, are presented that will ultimately improve the performance of the generalized eigensolver and save computational time.
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